ChemSpider 2D Image | 7-Methyl-3-phenyl-1,4-dihydro-8H-[1,2,4]triazino[4,3-b][1,2,4]triazin-8-one | C12H11N5O

7-Methyl-3-phenyl-1,4-dihydro-8H-[1,2,4]triazino[4,3-b][1,2,4]triazin-8-one

  • Molecular FormulaC12H11N5O
  • Average mass241.249 Da
  • Monoisotopic mass241.096359 Da
  • ChemSpider ID845418

More details:






Validated by Experts, Validated by Users, Non-Validated, Removed by Users

7-Methyl-3-phenyl-1,4-dihydro-8H-[1,2,4]triazino[4,3-b][1,2,4]triazin-8-on [German] [ACD/IUPAC Name]
7-Methyl-3-phenyl-1,4-dihydro-8H-[1,2,4]triazino[4,3-b][1,2,4]triazin-8-one [ACD/IUPAC Name]
7-Méthyl-3-phényl-1,4-dihydro-8H-[1,2,4]triazino[4,3-b][1,2,4]triazin-8-one [French] [ACD/IUPAC Name]
8H-[1,2,4]Triazino[4,3-b][1,2,4]triazin-8-one, 1,4-dihydro-7-methyl-3-phenyl- [ACD/Index Name]
8H-[1,2,4]triazino[4,3-b][1,2,4]triazin-8-one, 4,9-dihydro-7-methyl-3-phenyl-
7-methyl-3-phenyl-1,4-dihydro-[1,2,4]triazino[4,3-b][1,2,4]triazin-8-one
7-methyl-3-phenyl-4,9-dihydro-8H-[1,2,4]triazino[4,3-b][1,2,4]triazin-8-one
7-methyl-3-phenyl-4H,8H,9H-[1,2,4]triazino[4,3-b][1,2,4]triazin-8-one
7-methyl-3-phenyl-4H,9H-1,2,4-triazino[4,3-b]1,2,4-triazin-8-one
95390-26-4 [RN]

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A3471/0147180 [DBID]
ZINC00617369 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.5±0.1 g/cm3
Boiling Point: 364.7±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 61.1±3.0 kJ/mol
Flash Point: 174.4±23.2 °C
Index of Refraction: 1.739
Molar Refractivity: 67.0±0.5 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: -0.80
ACD/LogD (pH 5.5): 0.06
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 25.64
ACD/LogD (pH 7.4): 0.06
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 25.64
Polar Surface Area: 69 Å2
Polarizability: 26.6±0.5 10-24cm3
Surface Tension: 60.9±7.0 dyne/cm
Molar Volume: 166.3±7.0 cm3

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  0.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  527.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  225.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.9E-011  (Modified Grain method)
    Subcooled liquid VP: 5.49E-009 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2.222e+004
       log Kow used: 0.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  57822 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Triazines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.73E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.572E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.09  (KowWin est)
  Log Kaw used:  -10.817  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.907
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7608
   Biowin2 (Non-Linear Model)     :   0.7993
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6880  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5046  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0556
   Biowin6 (MITI Non-Linear Model):   0.0271
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3775
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  7.32E-007 Pa (5.49E-009 mm Hg)
  Log Koa (Koawin est  ): 10.907
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.1 
       Octanol/air (Koa) model:  0.0198 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.993 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  0.613 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  78.5102 E-12 cm3/molecule-sec
      Half-Life =     0.136 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.635 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.881E+004
      Log Koc:  4.897 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.09 (estimated)

 Volatilization from Water:
    Henry LC:  3.73E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.438E+009  hours   (1.016E+008 days)
    Half-Life from Model Lake :  2.66E+010  hours   (1.108E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.00124         3.27         1000       
   Water     45.7            900          1000       
   Soil      54.3            1.8e+003     1000       
   Sediment  0.0887          8.1e+003     0          
     Persistence Time: 981 hr




                    

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